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- ChemComp-AZ2: (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZ2
NameName: (2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid
Synonyms: AZ 242

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Chemical information

Composition
Formula: C20H24O7S / Number of atoms: 52 / Formula weight: 408.465 / Formal charge: 0
Others

1i7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZ2 / Model coordinates PDB-ID: 1I7G
History
Create componentMar 30, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C
CACTVS 3.341CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

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InChIKey

InChI 1.03CXGTZJYQWSUFET-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

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PDB entries

Showing all 2 items

PDB-1i7g:
CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN FROM HUMAN PPAR-ALPHA IN COMPLEX WITH THE AGONIST AZ 242

PDB-1i7i:
CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN OF HUMAN PPAR-GAMMA IN COMPLEX WITH THE AGONIST AZ 242

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